Prallethrin_RR_CONF85_gas

Title:	Prallethrin_RR_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462495
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RR_CONF85_gas
O	0.141520	-0.850025	-0.271696
O	-0.357463	-2.747274	0.809966
O	3.963660	0.389753	-2.498809
C	-2.232112	0.272369	1.381582
C	-2.569189	0.119822	-0.073775
C	-2.003573	-1.058036	0.687446
C	-1.072860	1.159244	1.768406
C	-3.348612	0.303906	2.397804
C	-3.961616	0.057047	-0.564762
C	-0.671855	-1.650994	0.430325
C	-4.519654	0.854226	-1.478403
C	1.456563	-1.306333	-0.590343
C	-5.945874	0.661936	-1.900450
C	-3.817138	1.988297	-2.160941
C	1.885575	-0.742724	-1.939307
C	2.466527	-0.770700	0.397099
C	3.447878	-0.098571	-0.216797
C	3.220503	-0.072853	-1.672327
C	2.327277	-1.031673	1.851920
C	4.643289	0.561413	0.403533
C	4.275553	1.615140	1.340178
C	3.954732	2.471512	2.116697
H	-1.863850	0.601060	-0.741291
H	-2.714011	-1.828774	0.966850
H	-0.606047	0.808750	2.691840
H	-1.433726	2.172484	1.953699
H	-0.302802	1.222837	1.003573
H	-2.974163	0.030766	3.385802
H	-4.162797	-0.377548	2.156018
H	-3.772478	1.307223	2.466159
H	-4.582236	-0.726241	-0.139072
H	1.472004	-2.399233	-0.580323
H	1.174456	0.003138	-2.300008
H	1.978629	-1.501047	-2.716890
H	-6.419677	-0.171267	-1.382800
H	-6.538621	1.559219	-1.706142
H	-6.014928	0.471001	-2.974366
H	-4.355317	2.924630	-1.994994
H	-2.794419	2.137399	-1.822293
H	-3.792649	1.833938	-3.242576
H	2.086973	-2.078758	2.037463
H	1.509230	-0.440555	2.269705
H	3.227089	-0.768413	2.403583
H	5.261513	-0.180156	0.918482
H	5.266581	0.978822	-0.391111
H	3.674052	3.238253	2.797236

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.427967
O1	C10	1.340136
O2	C10	1.201998
O3	C18	1.203893
C4	C6	1.517904
C4	C8	1.510058
C4	C5	1.501651
C4	C7	1.509982
C5	C6	1.512193
C5	C9	1.477790
C5	H23	1.083822
C6	H24	1.084816
C6	C10	1.480265
C7	H25	1.092470
C7	H26	1.091427
C7	H27	1.087200
C8	H28	1.091310
C8	H29	1.088916
C8	H30	1.091320
C9	H31	1.086242
C9	C11	1.334781
C11	C14	1.498501
C11	C13	1.499734
C12	C16	1.510620
C12	H32	1.093055
C12	C15	1.523617
C13	H37	1.092941
C13	H36	1.092804
C13	H35	1.089348
C14	H39	1.087597
C14	H40	1.092868
C14	H38	1.092655
C15	H34	1.090114
C15	H33	1.091836
C15	C18	1.517247
C16	C19	1.484588
C16	C17	1.338535
C17	C20	1.499799
C17	C18	1.473407
C19	H41	1.090211
C19	H43	1.087796
C19	H42	1.092321
C20	H44	1.094211
C20	C21	1.457009
C20	H45	1.092786
C21	C22	1.199700
C22	H46	1.062923

Total SCF energy

	Value	Units
Total Energy	-964.14720295	Eh
Nuclear Repulsion	1784.05652687	Eh
Electronic Energy	-2748.20372981	Eh
One Electron Energy	-4852.43552698	Eh
Two Electron Energy	2104.23179716	Eh
Potential Energy	-1923.96843523	Eh
Kinetic Energy	959.82123228	Eh
Virial Ratio	2.00450706
Dispersion correction	-0.022625867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.23286	24.17530	-1.05756
y	8.40494	-8.10695	0.29799
z	4.72500	-4.06355	0.66145
μ [Debye]			3.25980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14720295	Eh
Final Single Point Energy	-964.16982881
Nuclear Repulsion	1784.05652687	Eh
Dispersion correction	-0.022625867	Eh

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